(5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane

C23H29FN2O3S — CID 97408742

IUPAC(5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane
SMILESCOc1ccc(CN2CCC[C@]23CCCN(S(=O)(=O)Cc2ccccc2)C3)cc1F
InChIInChI=1S/C23H29FN2O3S/c1-29-22-10-9-20(15-21(22)24)16-25-13-5-11-23(25)12-6-14-26(18-23)30(27,28)17-19-7-3-2-4-8-19/h2-4,7-10,15H,5-6,11-14,16-18H2,1H3/t23-/m1/s1
InChIKeyVGGMJAKHWNIWOG-HSZRJFAPSA-N
MW432.56 g/mol
LogP3.79
Rot. Bonds6

About (5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane

(5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane (PubChem CID 97408742) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is (5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane
PubChem CID97408742
Molecular FormulaC23H29FN2O3S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC Name(5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane
SMILESCOc1ccc(CN2CCC[C@]23CCCN(S(=O)(=O)Cc2ccccc2)C3)cc1F
InChIInChI=1S/C23H29FN2O3S/c1-29-22-10-9-20(15-21(22)24)16-25-13-5-11-23(25)12-6-14-26(18-23)30(27,28)17-19-7-3-2-4-8-19/h2-4,7-10,15H,5-6,11-14,16-18H2,1H3/t23-/m1/s1
InChIKeyVGGMJAKHWNIWOG-HSZRJFAPSA-N
XLogP3.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane with MolForge

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Related Compounds

7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane
CID 134074739
6-[(3-fluoro-4-methoxyphenyl)methyl]-6,9-diazaspiro[4.5]decane
CID 64844626
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933207
1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4647369
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine
CID 110399335
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 18082801
1-[2-(benzenesulfonyl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
CID 33071081
1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
CID 669263
[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-phenylpiperidin-4-yl]methanol
CID 136544779
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 51335547
1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine
CID 110363861

Frequently Asked Questions

What is the IUPAC name of (5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane?
The IUPAC name of (5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane (CID 97408742) is (5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane.
What is the SMILES notation for (5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane?
The canonical SMILES for (5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane is COc1ccc(CN2CCC[C@]23CCCN(S(=O)(=O)Cc2ccccc2)C3)cc1F.
What is the InChIKey of (5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane?
The InChIKey is VGGMJAKHWNIWOG-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c1-29-22-10-9-20(15-21(22)24)16-25-13-5-11-23(25)12-6-14-26(18-23)30(27,28)17-19-7-3-2-4-8-19/h2-4,7-10,15H,5-6,11-14,16-18H2,1H3/t23-/m1/s1.
What are the key properties of (5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane?
(5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane has a molecular weight of 432.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-benzylsulfonyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,9-diazaspiro[4.5]decane is sourced from PubChem (CID 97408742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).